Details of the Drug

General Information of Drug (ID: DM1ZM5R)

• Drug Name: [(40-OH)MeLeu]4-Cyclosporin A
• Synonyms: [(40-OH)MeLeu]4-Cyclosporin A; CHEMBL442519; AC1O51FB; [(4'-OH)MeLeu]4-CsA; SCHEMBL18736971; [.gamma.-Hydroxy-MeLeu]4-CsA; DFZMWWCBMPCKFD-DTLHCQOUSA-N; [gamma-hydroxy-MeLeu]4 -Ciclosporin; BDBM50136487; [.gamma.-Hydroxy-MeLeu]4-Ciclosporin; [.gamma.-Hydroxy-MeLeu]4-Cyclosporin

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1218.6
  Logarithm of the Partition Coefficient (xlogp); 6.1
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C62H111N11O13
  IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
  Canonical SMILES: CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N(C(C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)(C)O)C)C
  InChI: InChI=1S/C62H111N11O13/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)46(32-62(16,17)86)54(78)66-48(37(9)10)60(84)69(20)43(29-34(3)4)53(77)63-40(14)52(76)64-41(15)56(80)70(21)44(30-35(5)6)58(82)71(22)45(31-36(7)8)59(83)72(23)49(38(11)12)61(85)73(50)24/h25,27,34-46,48-51,75,86H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50?,51-/m1/s1
  InChIKey: DFZMWWCBMPCKFD-DTLHCQOUSA-N
• Cross-matching ID:
  PubChem CID: 6475368
  TTD ID: D04PGW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Reverse transcriptase (HIV RT)	TT84ETX	POL_HV1B1	Inhibitor	[1]

References

• [1] Synthesis of non-immunosuppressive cyclophilin-Binding cyclosporin A derivatives as potential anti-HIV-1 drugs. Bioorg Med Chem Lett. 2003 Dec 15;13(24):4415-9.